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Workshop

AI4Mat-2024: NeurIPS 2024 Workshop on AI for Accelerated Materials Design

Santiago Miret ⋅ N M Anoop Krishnan ⋅ Marta Skreta ⋅ Stefano Martiniani ⋅ Geemi Wellawatte ⋅ George Karypis
Project Page [ OpenReview] 

Abstract

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Schedule

Timezone: America/Los_Angeles
8:15 AM
Opening Remarks
Santiago Miret ⋅ N M Anoop Krishnan ⋅ Geemi Wellawatte ⋅ Marta Skreta ⋅ Stefano Martiniani ⋅ George Karypis
8:45 AM
A Chemically-Guided Generative Diffusion Model for Materials Synthesis Planning
Elton Pan ⋅ Soonhyoung Kwon ⋅ Sulin Liu ⋅ Mingrou Xie ⋅ Yifei Duan ⋅ Thorben Prein ⋅ Killian Sheriff ⋅ Yuriy Roman ⋅ Manuel Moliner ⋅ Rafael Gomez-Bombarelli ⋅ Elsa Olivetti
8:57 AM
Advancing the ColabFit Exchange towards a Web-scale Data Source for Machine Learning Interatomic Potentials
Eric Fuemmeler ⋅ Gregory Wolfe ⋅ Amit Gupta ⋅ Joshua Vita ⋅ Ellad Tadmor ⋅ Stefano Martiniani
9:09 AM
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
Siqi Chen ⋅ ZHIQIANG WANG ⋅ Xianqi Deng ⋅ Yili Shen ⋅ Cheng-Wei Ju ⋅ Jun Yi ⋅ Lin Xiong ⋅ Guo Ling ⋅ Dieaa Alhmoud ⋅ Hui Guan ⋅ Zhou Lin
9:21 AM
Deconstructing equivariant representations in molecular systems
Kin Long Kelvin Lee ⋅ Michael Galkin ⋅ Santiago Miret
9:33 AM
Coffee Break
10:10 AM
Why Isn't It There Yet? (John Langan)
John Langan, Ph.D
10:20 AM
Why Isn't It There Yet? - Fireside Chat
Carol Handwerker ⋅ John Langan, Ph.D
11:00 AM
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
Daniel Levy ⋅ Siba Smarak Panigrahi ⋅ Oumar Kaba ⋅ Qiang Zhu ⋅ Michael Galkin ⋅ Santiago Miret ⋅ Siamak Ravanbakhsh
11:24 AM
Constrained Synthesis with Projected Diffusion Models
Jacob K Christopher ⋅ Stephen Baek ⋅ Nando Fioretto
1:45 PM
Ai4Mat Unique Challenges (Fireside Chat)
Shijing Sun ⋅ Philippe Schwaller ⋅ Angel Yanguas-Gil
2:30 PM
3D Multiphase Heterogeneous Microstructure Generation Using Conditional Latent Diffusion Models
Nirmal Baishnab ⋅ Ethan Herron ⋅ Aditya Balu ⋅ Soumik Sarkar ⋅ Adarsh Krishnamurthy ⋅ Baskar Ganapathysubramanian
2:42 PM
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
Nofit Segal ⋅ Aviv Netanyahu ⋅ Kevin P. Greenman ⋅ Pulkit Agrawal ⋅ Rafael Gomez-Bombarelli
2:54 PM
Coffee Break
3:45 PM
ChemLit-QA: A human evaluated dataset for chemistry RAG tasks
Geemi Wellawatte ⋅ Huixuan Guo ⋅ Magdalena Lederbauer ⋅ Anna Borisova ⋅ Matthew Hart ⋅ Marta Brucka ⋅ Philippe Schwaller
4:15 PM
Scientific Knowledge Graph and Ontology Generation using Open Large Language Models
Alexandru Oarga ⋅ Matthew Hart ⋅ Andres M Bran ⋅ Magdalena Lederbauer ⋅ Philippe Schwaller
4:27 PM
dZiner: Rational Inverse Design of Materials with AI Agents
Mehrad Ansari ⋅ Jeffrey Watchorn ⋅ Carla Brown ⋅ Joseph Brown
4:39 PM
HoneyComb: A Flexible LLM-Based Agent System for Materials Science
Huan Zhang ⋅ Yu Song ⋅ Ziyu Hou ⋅ Santiago Miret ⋅ Bang Liu
5:10 PM
Closing Remarks
Bayesian Optimization for Protein Sequence Design: Back to Simplicity with Gaussian Processes
Carolin Benjamins ⋅ Shikha Surana ⋅ Oliver Bent ⋅ Marius Lindauer ⋅ Paul Duckworth
Microstructure modeling of deformed alloys using contrastive conditional generative adversarial networks
Garima Jain ⋅ Avadhut Sardeshmukh ⋅ Gerald Tennyson ⋅ Shalini Koneru ⋅ M.R. Rahul
MOTIFNet: Automating the Analysis of Amphiphile and Block Polymer Self-Assembly from SAXS Data
Daoyuan Li ⋅ Shuquan Cui ⋅ Mahesh Mahanthappa ⋅ Frank Bates ⋅ Timothy Lodge ⋅ Joern Ilja Siepmann
MolGen-Transformer: An open-source self-supervised model for Molecular Generation and Latent Space Exploration
Chih-Hsuan Yang ⋅ Rebekah Duke ⋅ Parker Sornberger ⋅ Moses Dominic ⋅ Chad Risko ⋅ Baskar Ganapathysubramanian
Scientific Knowledge Graph and Ontology Generation using Open Large Language Models
Alexandru Oarga ⋅ Matthew Hart ⋅ Andres M Bran ⋅ Magdalena Lederbauer ⋅ Philippe Schwaller
SELF-BART : A Transformer-based Molecular Representation Model using SELFIES
Indra Priyadarsini S ⋅ Seiji Takeda ⋅ Lisa Hamada ⋅ Emilio Vital Brazil ⋅ Eduardo Soares ⋅ Hajime Shinohara
SAFE setup for generative molecular design
Yassir El Mesbahi ⋅ Emmanuel Noutahi
Leveraging Pre-Trained LMs for Rapid and Accurate Structure Elucidation from 2D NMR Data
Susanna Di Vita ⋅ Florian Grötschla ⋅ Luca Lanzendörfer ⋅ Roger Wattenhofer
Efficient Design-and-Control Automation with Reinforcement Learning and Adaptive Exploration
Jiajun Fan ⋅ Hongyao Tang ⋅ Michael Przystupa ⋅ Mariano Phielipp ⋅ Santiago Miret ⋅ Glen Berseth
MatExpert: Decomposing Materials Discovery By Mimicking Human Experts
Qianggang Ding ⋅ Santiago Miret ⋅ Bang Liu
Epitaxial Thin Film Interface Imaging with Deep Learning
Ankit Disa ⋅ Pranav Kakhandiki ⋅ Yimeng Min
LLaMat: Large Language Models for Materials Science Information Extraction
Vaibhav Mishra ⋅ Somaditya Singh ⋅ Mohd Zaki ⋅ Dhruv Ahlawat ⋅ Hargun Grover ⋅ Biswajit Mishra ⋅ Santiago Miret ⋅ Mausam ⋅ N M Anoop Krishnan
Perovs-Dopants: Machine Learning Potentials for Doped Bulk Structures
Xiaoxiao Wang ⋅ Suehyun Park ⋅ Santiago Miret
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
Siqi Chen ⋅ ZHIQIANG WANG ⋅ Xianqi Deng ⋅ Yili Shen ⋅ Cheng-Wei Ju ⋅ Jun Yi ⋅ Lin Xiong ⋅ Guo Ling ⋅ Dieaa Alhmoud ⋅ Hui Guan ⋅ Zhou Lin
Graph Representation of Local Environments for Learning High-Entropy Alloy Properties
Hengrui Zhang ⋅ Ruishu Huang ⋅ Jie Chen ⋅ James Rondinelli ⋅ Wei Chen
Deconstructing equivariant representations in molecular systems
Kin Long Kelvin Lee ⋅ Michael Galkin ⋅ Santiago Miret
Accelerating Quantum Emitter Characterization with Latent Neural Ordinary Differential Equations
Andrew Proppe ⋅ Kin Long Kelvin Lee ⋅ Weiwei Sun ⋅ Chantalle Krajewska ⋅ Oliver Tye ⋅ Moungi Bawendi
Force Field Optimization by End-to-End Differentiable Atomistic Simulation
Abhijeet Gangan ⋅ Ekin Dogus Cubuk ⋅ Samuel Schoenholz ⋅ Mathieu Bauchy ⋅ N M Anoop Krishnan
Constrained Synthesis with Projected Diffusion Models
Jacob K Christopher ⋅ Stephen Baek ⋅ Nando Fioretto
A Chemically-Guided Generative Diffusion Model for Materials Synthesis Planning
Elton Pan ⋅ Soonhyoung Kwon ⋅ Sulin Liu ⋅ Mingrou Xie ⋅ Yifei Duan ⋅ Thorben Prein ⋅ Killian Sheriff ⋅ Yuriy Roman ⋅ Manuel Moliner ⋅ Rafael Gomez-Bombarelli ⋅ Elsa Olivetti
Benchmarking of Universal Machine Learning Interatomic Potentials for Structural Relaxation
Carmelo Gonzales ⋅ Eric Fuemmeler ⋅ Ellad Tadmor ⋅ Stefano Martiniani ⋅ Santiago Miret
3D Multiphase Heterogeneous Microstructure Generation Using Conditional Latent Diffusion Models
Nirmal Baishnab ⋅ Ethan Herron ⋅ Aditya Balu ⋅ Soumik Sarkar ⋅ Adarsh Krishnamurthy ⋅ Baskar Ganapathysubramanian
HoneyComb: A Flexible LLM-Based Agent System for Materials Science
Huan Zhang ⋅ Yu Song ⋅ Ziyu Hou ⋅ Santiago Miret ⋅ Bang Liu
Automated Atomic Force Microscopy Using Large Language Models
Indrajeet Mandal ⋅ Jitendra Soni ⋅ Mohd Zaki ⋅ Morten Smedskjaer ⋅ Katrin Wondraczek ⋅ Lothar Wondraczek ⋅ Nitya Gosvami ⋅ N M Anoop Krishnan
Automated, LLM enabled extraction of synthesis details for reticular materials from scientific literature
Viviane Torres da Silva ⋅ Alexandre Rademaker ⋅ Krystelle Lionti ⋅ Ronaldo Giro ⋅ Geisa Lima ⋅ Sandro Fiorini ⋅ Marcelo Archanjo ⋅ Breno Carvalho ⋅ Rodrigo Neumann Barros Ferreira ⋅ Anaximandro Souza ⋅ João de Souza ⋅ Gabriela de Valnisio Ferreira de Andrade ⋅ Carmen Paz ⋅ Renato Cerqueira ⋅ Mathias Steiner
Evaluating Chemistry Prompts for Large-Language Model Fine-Tuning
Carmelo Gonzales ⋅ Michael Pieler ⋅ Kevin Maik Jablonka ⋅ Santiago Miret
A Large Encoder-Decoder Polymer-Based Foundation Model
Eduardo Soares ⋅ Nathaniel Park ⋅ Emilio Vital Brazil ⋅ Victor Yukio Shirasuna
A Physics Enforced Neural Network to Predict Polymer Melt Viscosity
Ayush Jain ⋅ Rishi Gurnani ⋅ Arunkumar Rajan ⋅ Hang Jerry Qi ⋅ Rampi Ramprasad
Advancing the ColabFit Exchange towards a Web-scale Data Source for Machine Learning Interatomic Potentials
Eric Fuemmeler ⋅ Gregory Wolfe ⋅ Amit Gupta ⋅ Joshua Vita ⋅ Ellad Tadmor ⋅ Stefano Martiniani
If optimizing for general parameters in chemistry is useful, why is it hardly done?
Stefan P. Schmid ⋅ Ella Miray Rajaonson ⋅ Cher-Tian Ser ⋅ Mohammad Haddadnia ⋅ Shi Xuan Leong ⋅ Alan Aspuru-Guzik ⋅ Agustinus Kristiadi ⋅ Kjell Jorner ⋅ Felix Strieth-Kalthoff
Equivariant conditional diffusion model for exploring the chemical space around Vaska’s complex
François Cornet ⋅ Pratham Deshmukh ⋅ Bardi Benediktsson ⋅ Mikkel Schmidt ⋅ Arghya Bhowmik
Sim2Real transfer for catalyst activity prediction
YUTA YAHAGI ⋅ Kiichi Obuchi ⋅ Fumihiko Kosaka ⋅ Kota Matsui
RHAAPsody: RHEED Heuristic Adaptive Automation Platform Framework for Molecular Beam Epitaxy Synthesis
Sarah Akers ⋅ Henry Sprueill ⋅ Jenna A Bilbrey ⋅ Arman Ter-Petrosyan ⋅ Derek Hopkins ⋅ Ajay Harilal ⋅ Jijo Christudasjustus ⋅ Vinyay Amatya ⋅ Patrick Gemperline ⋅ Ryan Comes ⋅ Tiffany Kaspar
Reaction Graph Networks for Inorganic Synthesis Condition Prediction of Solid State Materials
Thorben Prein ⋅ Fuzhan Rahmanian ⋅ Kesava Prasad Sanjivi Arul ⋅ Jasmin El-Wafi ⋅ Menelaos Fotiadis ⋅ Jan Heimann ⋅ Paul Weinmann ⋅ Yifei Duan ⋅ Elton Pan ⋅ Elsa Olivetti ⋅ Jennifer Rupp
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
Daniel Levy ⋅ Siba Smarak Panigrahi ⋅ Oumar Kaba ⋅ Qiang Zhu ⋅ Michael Galkin ⋅ Santiago Miret ⋅ Siamak Ravanbakhsh
LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Prediction
Andre Niyongabo Rubungo ⋅ Kangming Li ⋅ Jason Hattrick-Simpers ⋅ Adji Bousso Dieng
Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model
Yanpeng Ye ⋅ Jie Ren ⋅ Shaozhou Wang ⋅ Yuwei Wan ⋅ Yixuan Liu ⋅ Imran Razzak ⋅ Haofen Wang ⋅ Tong Xie ⋅ Wenjie Zhang
MaCBench: A multimodal chemistry and materials science benchmark
Nawaf Alampara ⋅ Indrajeet Mandal ⋅ Pranav Khetarpal ⋅ Hargun Grover ⋅ Mara Schilling-Wilhelmi ⋅ N M Anoop Krishnan ⋅ Kevin Maik Jablonka
Optimal Spectroscopic Measurement Design: Bayesian Framework for Rational Data Acquisition
Yusei Ito ⋅ Yasuo Takeichi ⋅ Hideitsu Hino ⋅ Kanta Ono
Avoiding Post-Processing with Context: Texture Boundary Detection in Metallography
Inbal Cohen ⋅ Julien Robitaille ⋅ Francis Quintal Lauzon ⋅ Ofer Beeri ⋅ Shai Avidan ⋅ Gal Oren
Simultaneous Discovery of Reaction Coordinates and Committor Functions Using Equivariant Graph Neural Networks
Killian Sheriff ⋅ Rodrigo Freitas ⋅ Amalie Trewartha ⋅ Steven Torrisi
Multi-modal cascade feature transfer for polymer property prediction
Kiichi Obuchi ⋅ YUTA YAHAGI ⋅ Kota Matsui ⋅ Kiyohiko Toyama ⋅ Shukichi Tanaka
Autonomous robotic experimentation system for powder X-ray diffraction
Yuto Yotsumoto ⋅ Yusaku Nakajima ⋅ Ryusei Takamoto ⋅ Yasuo Takeichi ⋅ Kanta Ono
Spectro: A multi-modal approach for molecule elucidation using IR and NMR data
Edwin Chacko ⋅ Rudra Sondhi ⋅ Arnav Praveen ⋅ Kylie Luska ⋅ Rodrigo Vargas-Hernandez
WyckoffTransformer: Generation of Symmetric Crystals
Nikita Kazeev ⋅ Ruiming Zhu ⋅ Romanov Ignat ⋅ Andrey Ustyuzhanin ⋅ Shuya Yamazaki ⋅ Wei Nong ⋅ Kedar Hippalgaonkar
Known Unknowns: Out-of-Distribution Property Prediction in Materials
Nofit Segal ⋅ Aviv Netanyahu ⋅ Rafael Gomez-Bombarelli ⋅ Pulkit Agrawal
A Mamba-Based Foundation Model for Chemistry
Emilio Vital Brazil ⋅ Eduardo Soares ⋅ Victor Yukio Shirasuna ⋅ Renato Cerqueira ⋅ Dmitry Zubarev ⋅ Kristin Schmidt
Multi-View Mixture-of-Experts for Predicting Molecular Properties Using SMILES, SELFIES, and Graph-Based Representations
Eduardo Soares ⋅ Indra Priyadarsini S ⋅ Emilio Vital Brazil ⋅ Victor Yukio Shirasuna ⋅ Seiji Takeda
Force-Controlled Robotic Mechanochemical Synthesis
Yusaku Nakajima ⋅ Kai Kawasaki ⋅ Yasuo Takeichi ⋅ Masashi Hamaya ⋅ Yoshitaka Ushiku ⋅ Kanta Ono
Learning to Optimize Molecules with a Chemical Language Model
Jarret Ross ⋅ Samuel Hoffman ⋅ Brian Belgodere ⋅ Vijil Chenthamarakshan ⋅ Youssef Mroueh ⋅ Payel Das
Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
Akshay Subramanian ⋅ James Damewood ⋅ Juno Nam ⋅ Kevin P. Greenman ⋅ Avni Singhal ⋅ Rafael Gomez-Bombarelli
Adaptive Representation of MOFs in Bayesian Optimization
Mahyar Rajabi Kochi ⋅ Negareh Mahboubi ⋅ Aseem Gill ⋅ Mohamad Moosavi
ML Force Fields for Computational NMR Spectra of Dynamic Materials across Time-Scales
Lars L Schaaf ⋅ Benjamin Rhodes ⋅ Mary Zick ⋅ Suzi Pugh ⋅ Jordon Hilliard ⋅ Shivani Sharma ⋅ Casey Wade ⋅ Phillip Milner ⋅ Gabor Csanyi ⋅ Alex Forse
ChemLit-QA: A human evaluated dataset for chemistry RAG tasks
Geemi Wellawatte ⋅ Huixuan Guo ⋅ Magdalena Lederbauer ⋅ Anna Borisova ⋅ Matthew Hart ⋅ Marta Brucka ⋅ Philippe Schwaller
LatentDE: Latent-based Directed Evolution accelerated by Gradient Ascent for Protein Sequence Design
Thanh Tran ⋅ Nhat Ngo ⋅ Viet Thanh Duy Nguyen ⋅ Truong Son Hy
dZiner: Rational Inverse Design of Materials with AI Agents
Mehrad Ansari ⋅ Jeffrey Watchorn ⋅ Joseph Brown ⋅ Carla Brown
Efficient Autoencoder Pipeline for Discovering High Entropy Alloys with Molecular Dynamics Data
Amirhossein Naghdi Dorabati ⋅ Grzegorz Kaszuba ⋅ Stefanos Papanikolaou ⋅ Andrzej Jaszkiewicz ⋅ Piotr Sankowski
Contrastive Language–Structure Pre-training Driven by Materials Science Literature
Yuta Suzuki ⋅ Tatsunori Taniai ⋅ Ryo Igarashi ⋅ Kotaro Saito ⋅ Naoya Chiba ⋅ Yoshitaka Ushiku ⋅ Kanta Ono
Towards Autonomous Nanomaterials Synthesis via Reaction-Diffusion Coupling
Andrew Ritchhart ⋅ Elias Nakouzi ⋅ Maxim Ziatdinov
Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations
Edmund Judge ⋅ Mohammed Azzouzi ⋅ Austin Mroz ⋅ Antonio del Rio Chanona ⋅ Kim Jelfs
Scaling autoregressive models for lattice thermodynamics
Xiaochen Du ⋅ Sulin Liu ⋅ Rafael Gomez-Bombarelli
Automatic solid form classification in pharmaceutical drug development
Julius Lange ⋅ Leonid Komissarov ⋅ Rene Lang ⋅ Dennis Enkelmann ⋅ Andrea Anelli
Dimension Deficit: Is 3D a Step Too Far for Optimizing Molecules?
Andres Guzman-Cordero ⋅ Luca Thiede ⋅ Gary Tom ⋅ Alan Aspuru-Guzik ⋅ Felix Strieth-Kalthoff ⋅ Agustinus Kristiadi
Crystal Design Amidst Noisy DFT Signals: A Reinforcement Learning Approach
Prashant Govindarajan ⋅ Mathieu Reymond ⋅ Santiago Miret ⋅ Mariano Phielipp ⋅ Sarath Chandar
A Geometric Foundation Model for Crystalline Material Discovery
Shengchao Liu ⋅ Divin Yan ⋅ weitao Du ⋅ Zhuoxinran Li ⋅ Zhiling Zheng ⋅ Omar Yaghi ⋅ Christian Borgs ⋅ Hongyu Guo ⋅ Animashree Anandkumar ⋅ Jennifer Chayes
Large scale Extraction of Composition and Properties from Materials Tables
Kausik Hira ⋅ Mohd Zaki ⋅ Mausam ⋅ N M Anoop Krishnan